tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

C23H26N6O3 — CID 162667812

IUPACtert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cnc4ccc(-c5cn[nH]c5)cc4c32)CC1
InChIInChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)28-8-6-16(7-9-28)29-20-17-10-14(15-11-25-26-12-15)4-5-18(17)24-13-19(20)27-21(29)30/h4-5,10-13,16H,6-9H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyJNCXISXZTPCJSR-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 162667812) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID162667812
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cnc4ccc(-c5cn[nH]c5)cc4c32)CC1
InChIInChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)28-8-6-16(7-9-28)29-20-17-10-14(15-11-25-26-12-15)4-5-18(17)24-13-19(20)27-21(29)30/h4-5,10-13,16H,6-9H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyJNCXISXZTPCJSR-UHFFFAOYSA-N
XLogP3.84
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 162667812) is tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cnc4ccc(-c5cn[nH]c5)cc4c32)CC1.
What is the InChIKey of tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is JNCXISXZTPCJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)28-8-6-16(7-9-28)29-20-17-10-14(15-11-25-26-12-15)4-5-18(17)24-13-19(20)27-21(29)30/h4-5,10-13,16H,6-9H2,1-3H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162667812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).